CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102241_t0 (2393)

Formula C₁₆H₁₅FN₄O₃S

MW 362.38

InChIKey UYJJLRIXIZKXPQ-WYSNOSMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.4695

PSA 118.48

MR 91.0118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.13611

PM7_Total_Energy_ev -4438.81807

PM7_Electronic_Energy_ev -29992.55268

PM7_Dipole_Debye 4.63107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 359.06

PM7_COSMO_Volue_cubic_ang 390.39

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 2.816900702106319

OPENEYE_Name 4-[[3-(3-fluoro-4-methoxy-phenyl)-1~{H}-pyrazol-5-yl]amino]benzenesulfonamide

SMILES c1cc(c(cc1c2cc([nH]n2)Nc3ccc(cc3)S(=O)(=O)N)F)OC

Canonical_SMILES COc1ccc(cc1F)c1n[nH]c(c1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C16H15FN4O3S/c1-24-15-7-2-10(8-13(15)17)14-9-16(21-20-14)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H2,18,22,23)(H2,19,20,21)/f/h19,21H,18H2

InChI_3D 1S/C16H15FN4O3S/c1-24-15-7-2-10(8-13(15)17)14-9-16(21-20-14)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H2,18,22,23)(H2,19,20,21)

AuxInfo 1/1/N:16,1,2,3,5,6,4,7,8,9,10,13,12,14,11,15,24,19,20,17,18,21,22,23,25/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;s8s9;d8;;d14;s15s17;;s10s15;;;s11s16;s12;s13s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;s19;s19;s20;/rC:-2.0015,.592,0;1.7696,-2.5308,0;.1855,-1.8232,0;-2.9541,.8965,0;1.3597,-3.4486,0;-.2245,-2.741,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;1.1805,-1.7228,0;-3.1649,1.8794,0;-2.4232,2.5577,0;.3606,-3.5584,0;-.3065,.9518,0;1.0015,0,0;-4.8574,1.5111,0;.5008,1.5426,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;.8658,-4.8793,0;-.9603,-4.0636,0;-4.1175,2.1838,0;-2.6329,3.5355,0;-.0473,-4.4714,0;-1.8967,.1032,0;2.2669,-2.4784,0;-.1073,-1.4179,0;-3.3246,.5607,0;1.6543,-3.8526,0;-.7219,-2.7912,0;-1.0966,2.5774,0;-.2944,-.4041,0;-4.521,1.1412,0;-5.1937,1.8811,0;-5.2273,1.1748,0;1.789,1.1056,0;-.1617,-5.7894,0;-.9525,-5.4362,0;2.0856,-.7581,0;

Duplicates CHEMBL102241_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t0.sdf

Formula	C₁₆H₁₅FN₄O₃S
MW	362.38
InChIKey	UYJJLRIXIZKXPQ-WYSNOSMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.4695
PSA	118.48
MR	91.0118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.13611
PM7_Total_Energy_ev	-4438.81807
PM7_Electronic_Energy_ev	-29992.55268
PM7_Dipole_Debye	4.63107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	359.06
PM7_COSMO_Volue_cubic_ang	390.39
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	2.816900702106319
OPENEYE_Name	4-[[3-(3-fluoro-4-methoxy-phenyl)-1~{H}-pyrazol-5-yl]amino]benzenesulfonamide
SMILES	c1cc(c(cc1c2cc([nH]n2)Nc3ccc(cc3)S(=O)(=O)N)F)OC
Canonical_SMILES	COc1ccc(cc1F)c1n[nH]c(c1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C16H15FN4O3S/c1-24-15-7-2-10(8-13(15)17)14-9-16(21-20-14)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H2,18,22,23)(H2,19,20,21)/f/h19,21H,18H2
InChI_3D	1S/C16H15FN4O3S/c1-24-15-7-2-10(8-13(15)17)14-9-16(21-20-14)19-11-3-5-12(6-4-11)25(18,22)23/h2-9H,1H3,(H2,18,22,23)(H2,19,20,21)
AuxInfo	1/1/N:16,1,2,3,5,6,4,7,8,9,10,13,12,14,11,15,24,19,20,17,18,21,22,23,25/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;s8s9;d8;;d14;s15s17;;s10s15;;;s11s16;s12;s13s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;s19;s19;s20;/rC:-2.0015,.592,0;1.7696,-2.5308,0;.1855,-1.8232,0;-2.9541,.8965,0;1.3597,-3.4486,0;-.2245,-2.741,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;1.1805,-1.7228,0;-3.1649,1.8794,0;-2.4232,2.5577,0;.3606,-3.5584,0;-.3065,.9518,0;1.0015,0,0;-4.8574,1.5111,0;.5008,1.5426,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;.8658,-4.8793,0;-.9603,-4.0636,0;-4.1175,2.1838,0;-2.6329,3.5355,0;-.0473,-4.4714,0;-1.8967,.1032,0;2.2669,-2.4784,0;-.1073,-1.4179,0;-3.3246,.5607,0;1.6543,-3.8526,0;-.7219,-2.7912,0;-1.0966,2.5774,0;-.2944,-.4041,0;-4.521,1.1412,0;-5.1937,1.8811,0;-5.2273,1.1748,0;1.789,1.1056,0;-.1617,-5.7894,0;-.9525,-5.4362,0;2.0856,-.7581,0;
Duplicates	CHEMBL102241_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102241_t0.sdf